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CHEMDIV-ZINC01927031

 MMsINC code: MMs00869590
Type: Neutral
Formula: C28H31N3O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)NC(Cc1ccccc1)c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C28H31N3O4/c1-5-15-31-23-14-10-9-13-21(23)29-27(31)22(16-19-11-7-6-8-12-19)30-28(32)20-17-24(33-2)26(35-4)25(18-20)34-3/h6-14,17-18,22H,5,15-16H2,1-4H3,(H,30,32)/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.946 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 473.573 g/mol  logS: -5.95393  SlogP: 5.54777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0969504  Sterimol/B1: 2.9058  Sterimol/B2: 4.10189  Sterimol/B3: 5.51834
  Sterimol/B4: 9.60869  Sterimol/L: 17.7573 
 
 Surface and Volume Properties
  Accessible surface: 781.311  Positive charged surface: 561.24  Negative charged surface: 220.072  Volume: 469.5
  Hydrophobic surface: 705.055  Hydrophilic surface: 76.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.